[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate

C27H28N2O2 — CID 45488440

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C27H28N2O2/c1-2-20-18-29-15-13-21(20)17-25(29)27(31-26(30)16-19-8-4-3-5-9-19)23-12-14-28-24-11-7-6-10-22(23)24/h2-12,14,20-21,25,27H,1,13,15-18H2/t20-,21-,25+,27-/m0/s1
InChIKeyCXWAPTLRKBDJQG-YABFEGCQSA-N
MW412.53 g/mol
LogP4.96
Rot. Bonds6

About [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate (PubChem CID 45488440) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate
PubChem CID45488440
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C27H28N2O2/c1-2-20-18-29-15-13-21(20)17-25(29)27(31-26(30)16-19-8-4-3-5-9-19)23-12-14-28-24-11-7-6-10-22(23)24/h2-12,14,20-21,25,27H,1,13,15-18H2/t20-,21-,25+,27-/m0/s1
InChIKeyCXWAPTLRKBDJQG-YABFEGCQSA-N
XLogP4.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate (CID 45488440) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate?
The InChIKey is CXWAPTLRKBDJQG-YABFEGCQSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-2-20-18-29-15-13-21(20)17-25(29)27(31-26(30)16-19-8-4-3-5-9-19)23-12-14-28-24-11-7-6-10-22(23)24/h2-12,14,20-21,25,27H,1,13,15-18H2/t20-,21-,25+,27-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate?
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate has a molecular weight of 412.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate is sourced from PubChem (CID 45488440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).